methyl 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetate

• ChemBase ID: 57986
• Molecular Formular: C18H25NO6
• Molecular Mass: 351.3942
• Monoisotopic Mass: 351.16818753
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)N1CCC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C18H25NO6/c1-22-14-10-13(11-15(23-2)17(14)25-4)18(21)19-7-5-12(6-8-19)9-16(20)24-3/h10-12H,5-9H2,1-4H3
• InChIKey: OYQNCYUJEOPIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetate
• Synonyms: Methyl [1-(3,4,5-trimethoxybenzoyl)-piperidin-4-yl]acetate

Database IDs

• MDL Number: MFCD13248759
• PubChem SID: 162062749
• PubChem CID: 17221681

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2058297
• LogD (pH = 7.4): 1.2058306
• Log P: 1.2058306
• Molar Refractivity: 92.0455 cm^3
• Polarizability: 35.55569 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false